Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:13:06 UTC

Update Date

2021-09-26 23:17:08 UTC

HMDB ID

HMDB0259547

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lutein diacetate

Description

Lutein diacetate belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Based on a literature review a small amount of articles have been published on Lutein diacetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lutein diacetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lutein diacetate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309122100132D          

 48 49  0  0  0  0            999 V2000
   -5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4233   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0360   -1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
 14  3  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 27 25  1  4  0  0  0
 27 28  2  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 30  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 35 46  1  0  0  0  0
 20 47  1  0  0  0  0
 16 48  1  0  0  0  0
M  END

HMDB0259547
     RDKit          3D
Lutein diacetate
108109  0  0  0  0  0  0  0  0999 V2000
    8.6073   -4.9625   -1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6582   -4.4806   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6982   -5.1733   -0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137   -3.3084    0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5450   -2.8541    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0542   -2.9286    2.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5469   -1.8521    3.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443   -1.9057    4.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5650   -0.5959    2.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0599    0.6098    3.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9573    1.1331    2.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699    2.1717    3.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048    3.2416    4.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236    2.1628    2.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    3.0322    2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    2.9126    1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    1.8818    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    0.8201    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    1.9105    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354    2.8470    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    2.5839    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    1.6054   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    1.1182   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -0.1905   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    1.7612   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462    1.4469   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6950    0.3710   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907   -0.1022   -1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9332   -1.2673   -2.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0050    0.2736   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2586    0.1813   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4772   -0.3647   -1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5457   -0.2469   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4412    0.3981    0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7540   -1.0216   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2251   -0.4776   -2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6614    0.8603   -2.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0149    1.1235   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4914    2.5294   -1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9299    0.2905   -2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1991   -0.6269   -3.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7540   -0.7902   -2.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9785    0.2141   -3.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2579   -2.1597   -3.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9019   -0.4428    1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0861    0.8443    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9846   -0.6094    2.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1498   -1.5911    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589   -4.3530   -2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8109   -6.0055   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282   -4.9776   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3404   -3.6792    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0955   -3.8814    3.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6036   -2.7278    5.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682   -2.2452    4.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599   -0.9957    5.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8187   -0.7808    1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6514    1.0183    3.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5048    0.4857    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6154    4.0952    3.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844    2.9353    5.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3317    3.6573    3.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257    1.3123    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939    3.9265    3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    3.7320    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844    1.2643   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4868    0.0426    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    0.2558   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634    1.0620   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911    3.7760    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    3.2939    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    0.7514   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -0.4924   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -0.0079   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -0.9772   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914    2.6623    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561    2.1287   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -0.2222   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0369   -2.1817   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6818   -1.2221   -3.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164   -1.3331   -3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787    0.9359   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4881    0.8710    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4271    0.2683    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3037    1.5108    0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6643    0.0331    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5522   -0.9398   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4228   -2.0856   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1379   -1.0803   -2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6413    3.2168   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1253    2.8264   -2.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0673    2.4120   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4328   -1.4093   -4.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2373    0.3292   -3.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7001   -0.2687   -4.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7239    1.0252   -3.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1226    0.6253   -3.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3931   -2.4399   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0631   -2.3325   -4.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0571   -2.9413   -2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0957    1.2657    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3375    1.6196    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2166    0.6309   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6305   -0.0609    3.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8859   -0.1020    2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1822   -1.6796    3.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2576   -1.6843    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7309   -1.2354   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
  9 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 48  5  1  0
 42 32  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  0
  6 53  1  0
  8 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 26 77  1  0
 27 78  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
 41 93  1  0
 41 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
 46101  1  0
 46102  1  0
 46103  1  0
 47104  1  0
 47105  1  0
 47106  1  0
 48107  1  0
 48108  1  0
M  END

  Mrv1652309122100132D          

 48 49  0  0  0  0            999 V2000
   -5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4233   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0360   -1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
 14  3  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 27 25  1  4  0  0  0
 27 28  2  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 30  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 35 46  1  0  0  0  0
 20 47  1  0  0  0  0
 16 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259547

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2C(C)=CC(CC2(C)C)OC(C)=O)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H60O4/c1-31(19-15-21-33(3)23-25-41-35(5)27-39(47-37(7)45)29-43(41,9)10)17-13-14-18-32(2)20-16-22-34(4)24-26-42-36(6)28-40(48-38(8)46)30-44(42,11)12/h13-27,39-41H,28-30H2,1-12H3

> <INCHI_KEY>
USJBGSPHUDEYGM-UHFFFAOYSA-N

> <FORMULA>
C44H60O4

> <MOLECULAR_WEIGHT>
652.96

> <EXACT_MASS>
652.449160412

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
81.51814739967091

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{18-[4-(acetyloxy)-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-3,5,5-trimethylcyclohex-3-en-1-yl acetate

> <ALOGPS_LOGP>
9.04

> <JCHEM_LOGP>
9.432460151333332

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.707264945041673

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
213.36640000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{18-[4-(acetyloxy)-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-3,5,5-trimethylcyclohex-3-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259547
     RDKit          3D
Lutein diacetate
108109  0  0  0  0  0  0  0  0999 V2000
    8.6073   -4.9625   -1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6582   -4.4806   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6982   -5.1733   -0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137   -3.3084    0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5450   -2.8541    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0542   -2.9286    2.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5469   -1.8521    3.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443   -1.9057    4.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5650   -0.5959    2.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0599    0.6098    3.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9573    1.1331    2.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699    2.1717    3.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048    3.2416    4.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236    2.1628    2.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    3.0322    2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    2.9126    1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    1.8818    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    0.8201    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    1.9105    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354    2.8470    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    2.5839    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    1.6054   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    1.1182   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -0.1905   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    1.7612   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462    1.4469   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6950    0.3710   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907   -0.1022   -1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9332   -1.2673   -2.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0050    0.2736   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2586    0.1813   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4772   -0.3647   -1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5457   -0.2469   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4412    0.3981    0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7540   -1.0216   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2251   -0.4776   -2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6614    0.8603   -2.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0149    1.1235   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4914    2.5294   -1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9299    0.2905   -2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1991   -0.6269   -3.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7540   -0.7902   -2.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9785    0.2141   -3.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2579   -2.1597   -3.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9019   -0.4428    1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0861    0.8443    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9846   -0.6094    2.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1498   -1.5911    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589   -4.3530   -2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8109   -6.0055   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282   -4.9776   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3404   -3.6792    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0955   -3.8814    3.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6036   -2.7278    5.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682   -2.2452    4.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599   -0.9957    5.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8187   -0.7808    1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6514    1.0183    3.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5048    0.4857    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6154    4.0952    3.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844    2.9353    5.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3317    3.6573    3.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257    1.3123    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939    3.9265    3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    3.7320    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844    1.2643   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4868    0.0426    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    0.2558   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634    1.0620   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911    3.7760    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    3.2939    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    0.7514   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -0.4924   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -0.0079   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -0.9772   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914    2.6623    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561    2.1287   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -0.2222   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0369   -2.1817   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6818   -1.2221   -3.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164   -1.3331   -3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787    0.9359   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4881    0.8710    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4271    0.2683    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3037    1.5108    0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6643    0.0331    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5522   -0.9398   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4228   -2.0856   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1379   -1.0803   -2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6413    3.2168   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1253    2.8264   -2.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0673    2.4120   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4328   -1.4093   -4.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2373    0.3292   -3.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7001   -0.2687   -4.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7239    1.0252   -3.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1226    0.6253   -3.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3931   -2.4399   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0631   -2.3325   -4.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0571   -2.9413   -2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0957    1.2657    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3375    1.6196    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2166    0.6309   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6305   -0.0609    3.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8859   -0.1020    2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1822   -1.6796    3.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2576   -1.6843    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7309   -1.2354   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
  9 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 48  5  1  0
 42 32  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  0
  6 53  1  0
  8 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 26 77  1  0
 27 78  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
 41 93  1  0
 41 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
 46101  1  0
 46102  1  0
 46103  1  0
 47104  1  0
 47105  1  0
 47106  1  0
 48107  1  0
 48108  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0     -10.669 -26.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002 -26.180   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.335 -26.180   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001 -28.490   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.668 -28.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.725 -21.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.279 -21.740   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -23.190  -1.774   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -22.467  -3.026   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -28.007  -2.310   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -29.341   0.000   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -26.674   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.337 -21.560   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5   12   13                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    4                                                            
CONECT   13    4                                                            
CONECT   14    3   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   48                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   47                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   46                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   34   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   35                                                            
CONECT   47   20                                                            
CONECT   48   16                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

COMPND    HMDB0259547
HETATM    1  C1  UNL     1       8.607  -4.963  -1.275  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.658  -4.481  -0.352  1.00  0.00           C  
HETATM    3  O1  UNL     1      10.698  -5.173  -0.210  1.00  0.00           O  
HETATM    4  O2  UNL     1       9.514  -3.308   0.342  1.00  0.00           O  
HETATM    5  C3  UNL     1      10.545  -2.854   1.245  1.00  0.00           C  
HETATM    6  C4  UNL     1      10.054  -2.929   2.618  1.00  0.00           C  
HETATM    7  C5  UNL     1       9.547  -1.852   3.218  1.00  0.00           C  
HETATM    8  C6  UNL     1       9.044  -1.906   4.585  1.00  0.00           C  
HETATM    9  C7  UNL     1       9.565  -0.596   2.425  1.00  0.00           C  
HETATM   10  C8  UNL     1       9.060   0.610   3.152  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.957   1.133   2.818  1.00  0.00           C  
HETATM   12  C10 UNL     1       7.070   2.172   3.116  1.00  0.00           C  
HETATM   13  C11 UNL     1       7.305   3.242   4.063  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.924   2.163   2.375  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.841   3.032   2.414  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.704   2.913   1.738  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.313   1.882   0.808  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.166   0.820   0.241  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.011   1.910   0.396  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.035   2.847   0.776  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.254   2.584   0.406  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.744   1.605  -0.247  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.914   1.118  -0.701  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.790  -0.191  -1.471  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.128   1.761  -0.374  1.00  0.00           C  
HETATM   26  C24 UNL     1      -4.346   1.447  -0.732  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.695   0.371  -1.557  1.00  0.00           C  
HETATM   28  C26 UNL     1      -5.891  -0.102  -1.863  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.933  -1.267  -2.817  1.00  0.00           C  
HETATM   30  C28 UNL     1      -7.005   0.274  -1.066  1.00  0.00           C  
HETATM   31  C29 UNL     1      -8.259   0.181  -0.898  1.00  0.00           C  
HETATM   32  C30 UNL     1      -9.477  -0.365  -1.424  1.00  0.00           C  
HETATM   33  C31 UNL     1     -10.546  -0.247  -0.552  1.00  0.00           C  
HETATM   34  C32 UNL     1     -10.441   0.398   0.762  1.00  0.00           C  
HETATM   35  C33 UNL     1     -11.754  -1.022  -0.909  1.00  0.00           C  
HETATM   36  C34 UNL     1     -12.225  -0.478  -2.249  1.00  0.00           C  
HETATM   37  O3  UNL     1     -12.661   0.860  -2.015  1.00  0.00           O  
HETATM   38  C35 UNL     1     -14.015   1.124  -1.973  1.00  0.00           C  
HETATM   39  C36 UNL     1     -14.491   2.529  -1.706  1.00  0.00           C  
HETATM   40  O4  UNL     1     -14.930   0.291  -2.138  1.00  0.00           O  
HETATM   41  C37 UNL     1     -11.199  -0.627  -3.278  1.00  0.00           C  
HETATM   42  C38 UNL     1      -9.754  -0.790  -2.792  1.00  0.00           C  
HETATM   43  C39 UNL     1      -8.979   0.214  -3.706  1.00  0.00           C  
HETATM   44  C40 UNL     1      -9.258  -2.160  -3.096  1.00  0.00           C  
HETATM   45  C41 UNL     1      10.902  -0.443   1.803  1.00  0.00           C  
HETATM   46  C42 UNL     1      11.086   0.844   1.109  1.00  0.00           C  
HETATM   47  C43 UNL     1      11.985  -0.609   2.893  1.00  0.00           C  
HETATM   48  C44 UNL     1      11.150  -1.591   0.826  1.00  0.00           C  
HETATM   49  H1  UNL     1       8.559  -4.353  -2.179  1.00  0.00           H  
HETATM   50  H2  UNL     1       8.811  -6.005  -1.620  1.00  0.00           H  
HETATM   51  H3  UNL     1       7.628  -4.978  -0.766  1.00  0.00           H  
HETATM   52  H4  UNL     1      11.340  -3.679   1.158  1.00  0.00           H  
HETATM   53  H5  UNL     1      10.096  -3.881   3.184  1.00  0.00           H  
HETATM   54  H6  UNL     1       9.604  -2.728   5.124  1.00  0.00           H  
HETATM   55  H7  UNL     1       7.968  -2.245   4.552  1.00  0.00           H  
HETATM   56  H8  UNL     1       9.160  -0.996   5.180  1.00  0.00           H  
HETATM   57  H9  UNL     1       8.819  -0.781   1.585  1.00  0.00           H  
HETATM   58  H10 UNL     1       9.651   1.018   3.989  1.00  0.00           H  
HETATM   59  H11 UNL     1       7.505   0.486   1.914  1.00  0.00           H  
HETATM   60  H12 UNL     1       6.615   4.095   3.954  1.00  0.00           H  
HETATM   61  H13 UNL     1       7.284   2.935   5.124  1.00  0.00           H  
HETATM   62  H14 UNL     1       8.332   3.657   3.841  1.00  0.00           H  
HETATM   63  H15 UNL     1       5.926   1.312   1.651  1.00  0.00           H  
HETATM   64  H16 UNL     1       4.894   3.926   3.076  1.00  0.00           H  
HETATM   65  H17 UNL     1       2.993   3.732   1.912  1.00  0.00           H  
HETATM   66  H18 UNL     1       4.984   1.264  -0.336  1.00  0.00           H  
HETATM   67  H19 UNL     1       4.487   0.043   0.928  1.00  0.00           H  
HETATM   68  H20 UNL     1       3.568   0.256  -0.581  1.00  0.00           H  
HETATM   69  H21 UNL     1       1.763   1.062  -0.303  1.00  0.00           H  
HETATM   70  H22 UNL     1       1.291   3.776   1.276  1.00  0.00           H  
HETATM   71  H23 UNL     1      -0.925   3.294   1.213  1.00  0.00           H  
HETATM   72  H24 UNL     1       0.034   0.751  -0.627  1.00  0.00           H  
HETATM   73  H25 UNL     1      -0.669  -0.492  -1.360  1.00  0.00           H  
HETATM   74  H26 UNL     1      -1.852  -0.008  -2.539  1.00  0.00           H  
HETATM   75  H27 UNL     1      -2.339  -0.977  -0.979  1.00  0.00           H  
HETATM   76  H28 UNL     1      -3.091   2.662   0.309  1.00  0.00           H  
HETATM   77  H29 UNL     1      -5.156   2.129  -0.397  1.00  0.00           H  
HETATM   78  H30 UNL     1      -3.894  -0.222  -2.054  1.00  0.00           H  
HETATM   79  H31 UNL     1      -6.037  -2.182  -2.175  1.00  0.00           H  
HETATM   80  H32 UNL     1      -6.682  -1.222  -3.560  1.00  0.00           H  
HETATM   81  H33 UNL     1      -4.916  -1.333  -3.335  1.00  0.00           H  
HETATM   82  H34 UNL     1      -6.579   0.936  -0.160  1.00  0.00           H  
HETATM   83  H35 UNL     1      -8.488   0.871   0.079  1.00  0.00           H  
HETATM   84  H36 UNL     1     -11.427   0.268   1.296  1.00  0.00           H  
HETATM   85  H37 UNL     1     -10.304   1.511   0.663  1.00  0.00           H  
HETATM   86  H38 UNL     1      -9.664   0.033   1.410  1.00  0.00           H  
HETATM   87  H39 UNL     1     -12.552  -0.940  -0.181  1.00  0.00           H  
HETATM   88  H40 UNL     1     -11.423  -2.086  -1.094  1.00  0.00           H  
HETATM   89  H41 UNL     1     -13.138  -1.080  -2.467  1.00  0.00           H  
HETATM   90  H42 UNL     1     -13.641   3.217  -1.586  1.00  0.00           H  
HETATM   91  H43 UNL     1     -15.125   2.826  -2.548  1.00  0.00           H  
HETATM   92  H44 UNL     1     -15.067   2.412  -0.738  1.00  0.00           H  
HETATM   93  H45 UNL     1     -11.433  -1.409  -4.025  1.00  0.00           H  
HETATM   94  H46 UNL     1     -11.237   0.329  -3.888  1.00  0.00           H  
HETATM   95  H47 UNL     1      -8.700  -0.269  -4.630  1.00  0.00           H  
HETATM   96  H48 UNL     1      -9.724   1.025  -3.966  1.00  0.00           H  
HETATM   97  H49 UNL     1      -8.123   0.625  -3.176  1.00  0.00           H  
HETATM   98  H50 UNL     1      -8.393  -2.440  -2.469  1.00  0.00           H  
HETATM   99  H51 UNL     1      -9.063  -2.333  -4.193  1.00  0.00           H  
HETATM  100  H52 UNL     1     -10.057  -2.941  -2.865  1.00  0.00           H  
HETATM  101  H53 UNL     1      12.096   1.266   1.430  1.00  0.00           H  
HETATM  102  H54 UNL     1      10.338   1.620   1.239  1.00  0.00           H  
HETATM  103  H55 UNL     1      11.217   0.631  -0.002  1.00  0.00           H  
HETATM  104  H56 UNL     1      11.631  -0.061   3.810  1.00  0.00           H  
HETATM  105  H57 UNL     1      12.886  -0.102   2.537  1.00  0.00           H  
HETATM  106  H58 UNL     1      12.182  -1.680   3.064  1.00  0.00           H  
HETATM  107  H59 UNL     1      12.258  -1.684   0.727  1.00  0.00           H  
HETATM  108  H60 UNL     1      10.731  -1.235  -0.154  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   48   52
CONECT    6    7    7   53
CONECT    7    8    9
CONECT    8   54   55   56
CONECT    9   10   45   57
CONECT   10   11   11   58
CONECT   11   12   59
CONECT   12   13   14   14
CONECT   13   60   61   62
CONECT   14   15   63
CONECT   15   16   16   64
CONECT   16   17   65
CONECT   17   18   19   19
CONECT   18   66   67   68
CONECT   19   20   69
CONECT   20   21   21   70
CONECT   21   22   71
CONECT   22   23   23   72
CONECT   23   24   25
CONECT   24   73   74   75
CONECT   25   26   26   76
CONECT   26   27   77
CONECT   27   28   28   78
CONECT   28   29   30
CONECT   29   79   80   81
CONECT   30   31   31   82
CONECT   31   32   83
CONECT   32   33   33   42
CONECT   33   34   35
CONECT   34   84   85   86
CONECT   35   36   87   88
CONECT   36   37   41   89
CONECT   37   38
CONECT   38   39   40   40
CONECT   39   90   91   92
CONECT   41   42   93   94
CONECT   42   43   44
CONECT   43   95   96   97
CONECT   44   98   99  100
CONECT   45   46   47   48
CONECT   46  101  102  103
CONECT   47  104  105  106
CONECT   48  107  108
END

HMDB0259547
     RDKit          3D
Lutein diacetate
108109  0  0  0  0  0  0  0  0999 V2000
    8.6073   -4.9625   -1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6582   -4.4806   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6982   -5.1733   -0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137   -3.3084    0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5450   -2.8541    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0542   -2.9286    2.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5469   -1.8521    3.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443   -1.9057    4.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5650   -0.5959    2.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0599    0.6098    3.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9573    1.1331    2.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699    2.1717    3.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048    3.2416    4.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236    2.1628    2.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    3.0322    2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    2.9126    1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    1.8818    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    0.8201    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    1.9105    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354    2.8470    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    2.5839    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    1.6054   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    1.1182   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -0.1905   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    1.7612   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462    1.4469   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6950    0.3710   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907   -0.1022   -1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9332   -1.2673   -2.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0050    0.2736   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2586    0.1813   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4772   -0.3647   -1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5457   -0.2469   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4412    0.3981    0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7540   -1.0216   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2251   -0.4776   -2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6614    0.8603   -2.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0149    1.1235   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4914    2.5294   -1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9299    0.2905   -2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1991   -0.6269   -3.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7540   -0.7902   -2.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9785    0.2141   -3.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2579   -2.1597   -3.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9019   -0.4428    1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0861    0.8443    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9846   -0.6094    2.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1498   -1.5911    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589   -4.3530   -2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8109   -6.0055   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282   -4.9776   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3404   -3.6792    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0955   -3.8814    3.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6036   -2.7278    5.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682   -2.2452    4.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599   -0.9957    5.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8187   -0.7808    1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6514    1.0183    3.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5048    0.4857    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6154    4.0952    3.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844    2.9353    5.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3317    3.6573    3.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257    1.3123    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939    3.9265    3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    3.7320    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844    1.2643   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4868    0.0426    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    0.2558   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634    1.0620   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911    3.7760    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    3.2939    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    0.7514   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -0.4924   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -0.0079   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -0.9772   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914    2.6623    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561    2.1287   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -0.2222   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0369   -2.1817   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6818   -1.2221   -3.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164   -1.3331   -3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787    0.9359   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4881    0.8710    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4271    0.2683    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3037    1.5108    0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6643    0.0331    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5522   -0.9398   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4228   -2.0856   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1379   -1.0803   -2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6413    3.2168   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1253    2.8264   -2.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0673    2.4120   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4328   -1.4093   -4.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2373    0.3292   -3.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7001   -0.2687   -4.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7239    1.0252   -3.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1226    0.6253   -3.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3931   -2.4399   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0631   -2.3325   -4.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0571   -2.9413   -2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0957    1.2657    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3375    1.6196    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2166    0.6309   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6305   -0.0609    3.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8859   -0.1020    2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1822   -1.6796    3.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2576   -1.6843    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7309   -1.2354   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
  9 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 48  5  1  0
 42 32  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  0
  6 53  1  0
  8 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 26 77  1  0
 27 78  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
 41 93  1  0
 41 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
 46101  1  0
 46102  1  0
 46103  1  0
 47104  1  0
 47105  1  0
 47106  1  0
 48107  1  0
 48108  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lutein diacetic acid	Generator
4-{18-[4-(acetyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-3,5,5-trimethylcyclohex-2-en-1-yl acetic acid	HMDB

Chemical Formula

C₄₄H₆₀O₄

Average Molecular Weight

652.96

Monoisotopic Molecular Weight

652.449160412

IUPAC Name

4-{18-[4-(acetyloxy)-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-3,5,5-trimethylcyclohex-3-en-1-yl acetate

Traditional Name

4-{18-[4-(acetyloxy)-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-3,5,5-trimethylcyclohex-3-en-1-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2C(C)=CC(CC2(C)C)OC(C)=O)C(C)(C)C1

InChI Identifier

InChI=1S/C44H60O4/c1-31(19-15-21-33(3)23-25-41-35(5)27-39(47-37(7)45)29-43(41,9)10)17-13-14-18-32(2)20-16-22-34(4)24-26-42-36(6)28-40(48-38(8)46)30-44(42,11)12/h13-27,39-41H,28-30H2,1-12H3

InChI Key

USJBGSPHUDEYGM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.04	ALOGPS
logP	9.43	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	213.37 m³·mol⁻¹	ChemAxon
Polarizability	81.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	253.504	30932474
DeepCCS	[M-H]-	251.397	30932474
DeepCCS	[M-2H]-	284.637	30932474
DeepCCS	[M+Na]+	259.255	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lutein diacetate	CC(=O)OC1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2C(C)=CC(CC2(C)C)OC(C)=O)C(C)(C)C1	6062.4	Standard polar	33892256
Lutein diacetate	CC(=O)OC1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2C(C)=CC(CC2(C)C)OC(C)=O)C(C)(C)C1	4732.3	Standard non polar	33892256
Lutein diacetate	CC(=O)OC1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2C(C)=CC(CC2(C)C)OC(C)=O)C(C)(C)C1	4635.5	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72754610

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Lutein diacetate (HMDB0259547)

MOL for HMDB0259547 (Lutein diacetate)

3D MOL for HMDB0259547 (Lutein diacetate)

3D SDF for HMDB0259547 (Lutein diacetate)

3D-SDF for HMDB0259547 (Lutein diacetate)

PDB for HMDB0259547 (Lutein diacetate)

3D PDB for HMDB0259547 (Lutein diacetate)

SMILES for HMDB0259547 (Lutein diacetate)

INCHI for HMDB0259547 (Lutein diacetate)

Structure for HMDB0259547 (Lutein diacetate)

3D Structure for HMDB0259547 (Lutein diacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized